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The W4-08 and W4-08woMR subsets - Results for mPWLYP

All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value ("Res. - Ref."; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
MD*, MAD*, RMSD*, max* and min* are the statistical values for the W4-08woMR subset.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.

mPWLYP mPWLYP-D
# Result Res. - Ref. Result Res. - Ref.
1 605.44 -1.5844 609.57 2.5526
2 414.78 3.8084 415.24 4.2704
3 474.04 3.0659 474.34 3.3749
4 710.09 -2.9861 711.96 -1.1211
5 356.74 12.9854 357.01 13.2604
6 527.19 25.1550 527.55 25.5090
7 492.33 10.0463 493.19 10.9063
8 484.13 9.4978 485.08 10.4468
9 587.47 5.1698 588.80 6.5028
10 267.74 8.9599 267.78 8.9999
11 246.35 21.4917 246.38 21.5227
12 313.78 17.2528 313.91 17.3758
13 452.48 14.1977 453.31 15.0287
14 167.09 32.3701 167.19 32.4701
15 196.02 43.6453 196.37 43.9993
16 426.66 -4.3063 427.45 -3.5153
17 524.52 -11.3732 526.93 -8.9572
18 289.07 -1.5143 289.14 -1.4403
19 270.55 9.9273 270.67 10.0453
20 357.76 10.8187 358.11 11.1687
21 347.24 11.4899 347.37 11.6179
22 288.36 7.5833 288.61 7.8293
23 217.20 8.4169 217.41 8.6289
24 172.83 4.4657 173.20 4.8357
25 239.92 5.5692 240.78 6.4332
26 223.68 -1.5945 224.13 -1.1445
27 180.55 3.1879 180.67 3.3109
28 293.49 -19.1599 294.86 -17.7879
29 296.18 10.7336 296.38 10.9306
30 147.62 19.4953 147.75 19.6313
31 152.65 26.2638 152.90 26.5138
32 110.90 9.4377 111.02 9.5607
33 108.76 -0.7304 108.76 -0.7294
34 110.38 3.1744 110.39 3.1754
35 141.64 0.0006 141.64 0.0016
36 234.09 1.1218 234.11 1.1418
37 86.11 1.8920 86.11 1.8930
38 191.25 0.5106 191.48 0.7356
39 309.04 1.1711 309.48 1.6131
40 419.62 -0.8004 420.17 -0.2494
41 269.18 3.0224 269.33 3.1704
42 408.78 3.2603 409.09 3.5703
43 304.05 6.0269 304.16 6.1359
44 137.13 -9.8945 137.13 -9.8935
45 237.04 8.5581 237.04 8.5591
46 264.37 4.6436 264.37 4.6446
47 193.70 12.3498 193.70 12.3508
48 168.59 15.8375 168.59 15.8385
49 137.42 16.5955 137.42 16.5965
50 68.87 15.7865 68.87 15.7885
51 50.39 11.3528 50.39 11.3548
52 244.25 1.9794 245.01 2.7444
53 88.38 0.6515 88.38 0.6525
54 182.02 -1.8868 182.22 -1.6928
55 105.09 -2.4119 105.09 -2.4109
56 136.85 10.3818 136.85 10.3838
57 76.44 10.9871 76.44 10.9891
58 68.66 5.8630 68.67 5.8660
59 123.46 5.8688 123.46 5.8738
60 109.32 5.0730 109.33 5.0770
61 59.76 0.0091 59.77 0.0171
62 6.79 4.1192 6.93 4.2562
63 68.41 0.9459 68.41 0.9499
64 83.48 -1.5062 83.49 -1.5042
65 282.29 1.0014 283.05 1.7644
66 110.67 5.4279 110.67 5.4289
67 185.14 2.6239 185.15 2.6259
68 90.10 6.9986 90.10 6.9996
69 190.92 8.3264 190.95 8.3604
70 323.56 10.1428 323.70 10.2838
71 170.04 11.3860 170.07 11.4230
72 72.35 -1.2232 72.35 -1.2152
73 209.33 -3.8370 209.56 -3.6120
74 163.63 -0.1500 163.63 -0.1450
75 118.03 -4.5899 118.05 -4.5739
76 74.72 0.8048 74.73 0.8078
77 319.82 -5.1346 320.72 -4.2276
78 197.70 4.6509 197.70 4.6529
79 146.70 3.9875 146.70 3.9905
80 173.96 1.7430 173.97 1.7450
81 120.41 14.5851 120.41 14.5871
82 141.03 8.3149 141.04 8.3159
83 317.11 8.0051 317.40 8.3041
84 364.78 4.8470 365.05 5.1210
85 450.82 4.7427 451.33 5.2467
86 565.50 1.3976 566.39 2.2856
87 449.00 9.5593 449.57 10.1333
88 290.07 10.6474 290.13 10.7124
89 381.40 6.7426 381.67 7.0136
90 404.27 14.1279 404.33 14.1909
91 220.54 14.6511 220.57 14.6751
92 258.77 30.8894 258.81 30.9264
93 301.40 30.5503 301.46 30.6083
94 174.01 26.5796 174.04 26.6116
95 191.03 15.5030 191.06 15.5270
96 279.25 10.1635 279.47 10.3845
97 117.47 23.6888 117.55 23.7668
98 171.00 4.7712 171.04 4.8142
99 167.64 2.5092 167.86 2.7312
MD 7.18 7.47
MAD 8.69 8.77
RMSD 11.95 12.02
max 43.65 44.00
min -19.16 -17.79
MD* 5.75 6.07
MAD* 7.31 7.38
RMSD* 9.80 9.85
max* 30.89 30.93
min* -19.16 -17.79